Gaussian 09 GINC-KIMIK2078 CBGUSER 000295016 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:10,15,16,6,4,14,12,13,5,8,9,7,11,2,3,1/E:(2,3)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3;s7;s7;s6;s1s2s3;s8;s9;s12s13;s8;s9;s4;s4;s5;s5;s6;s6;s2;s3;s10;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20122.inp" -scrdir="/scratch/" chk=000295016.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 15 15 16 16 16 11 5 11 23 7 11 24 5 6 17 18 19 20 10 21 22 8 9 12 15 13 16 25 26 27 14 28 14 29 30 31 32 33 34 35 36 1.2207 1.488 1.4287 1.0187 1.4435 1.4086 1.0153 1.5352 1.5336 1.1086 1.1087 1.1128 1.1184 1.5269 1.1083 1.1068 1.4157 1.4134 1.4004 1.495 1.4045 1.4903 1.0962 1.0958 1.0964 1.397 1.0878 1.3941 1.0885 1.0892 1.1003 1.098 1.0984 1.0956 1.1097 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 11 7 7 11 5 5 5 6 6 17 2 2 2 4 4 19 4 4 4 10 10 21 3 3 8 7 7 12 7 7 13 6 6 6 25 25 26 1 1 2 8 8 14 9 9 14 12 12 13 8 8 8 31 31 32 9 9 9 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 23 23 11 24 24 6 17 18 17 18 18 4 19 20 19 20 20 10 21 22 21 22 22 8 9 9 12 15 15 13 16 16 25 26 27 26 27 27 2 3 3 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.4806 113.4458 118.2593 122.9095 115.4537 121.5393 112.9354 109.9036 108.8354 110.2993 109.6647 104.8804 113.5922 106.9556 108.4708 111.097 109.5926 106.8684 111.5959 109.8333 110.1943 109.6457 109.5228 105.8876 117.8452 121.3773 120.7573 119.0359 121.1462 119.8173 118.6544 121.6645 119.6794 111.7031 111.2677 111.6389 107.4414 107.2176 107.3288 122.047 123.7832 114.0654 120.436 119.8383 119.7234 120.7542 119.4669 119.7788 120.3568 119.768 119.8751 111.316 111.4304 112.2876 107.8038 106.7066 107.0243 113.0814 109.8355 112.2035 107.2715 107.5791 106.5418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 23 23 23 5 5 23 23 11 11 24 24 7 7 24 24 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 3 3 9 9 3 3 8 8 7 7 15 15 7 7 7 12 12 12 7 7 16 16 7 7 7 13 13 13 8 8 28 28 9 9 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 4 19 20 4 19 20 1 3 1 3 8 9 8 9 1 2 1 2 2 19 20 2 19 20 2 19 20 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 12 15 12 15 13 16 13 16 14 28 14 28 31 32 33 31 32 33 14 29 14 29 34 35 36 34 35 36 13 30 13 30 12 30 12 30 87.429 -149.6298 -34.6892 -55.0009 67.9403 -177.1191 16.8337 -166.7501 157.4076 -26.1763 -122.8826 58.7415 60.6608 -117.7151 1.2479 -175.0971 177.4936 1.1486 72.6351 -48.0011 -165.8706 -50.9958 -171.632 70.4984 -165.3311 74.0327 -43.8369 178.8789 57.0652 -59.2135 -57.7087 -179.5224 64.1989 57.3123 -64.5014 179.2199 59.7254 179.7978 -60.3167 -178.3526 -58.2802 61.6053 -62.5689 57.5035 177.389 -177.7195 1.9993 0.6669 -179.6143 178.2783 -2.1938 -0.0506 179.4774 -0.8324 179.734 179.445 0.0114 48.91 -71.4709 168.4764 -131.3733 108.2457 -11.807 -0.412 179.4727 -179.9495 -0.0648 169.759 -70.4515 47.8524 -10.7177 109.0717 -132.6244 0.3836 -179.48 179.8178 -0.0458 0.2519 -179.8847 -179.6325 0.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8328 LenP2D= 26852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00227 0.00308 0.00371 0.00513 0.00659 0.00863 0.00906 0.01342 0.01433 0.01504 0.01536 0.01660 0.01843 0.02018 0.02091 0.02105 0.02125 0.02149 0.03169 0.03441 0.03528 0.04093 0.04745 0.04838 0.05262 0.05484 0.05573 0.06139 0.07074 0.07231 0.07249 0.07364 0.08332 0.08546 0.09612 0.12138 0.12287 0.13027 0.14304 0.15666 0.15827 0.15983 0.15996 0.15998 0.15999 0.16000 0.16001 0.16005 0.16012 0.16021 0.16054 0.16218 0.21887 0.22020 0.22068 0.22261 0.22421 0.22554 0.23499 0.24585 0.24795 0.24980 0.25092 0.26893 0.29012 0.29465 0.29903 0.32041 0.32301 0.32510 0.32589 0.32765 0.32776 0.32870 0.32958 0.33169 0.33643 0.33814 0.33864 0.33888 0.34016 0.34091 0.34132 0.34146 0.34673 0.34951 0.35019 0.35151 0.37106 0.39334 0.39861 0.40929 0.43164 0.44458 0.44770 0.45216 0.45303 0.46175 0.51116 0.52955 0.80323 RFO step: Lambda=-3.73994275D-08. 1 2 3 0.00151838 0.00000122 0.00000000 0.00000096 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.39323 2.78089 2.64340 1.92780 2.71174 2.66759 1.93253 2.92226 2.92089 2.09329 2.09699 2.09497 2.08608 2.91824 2.09801 2.09700 2.69953 2.69542 2.67175 2.87156 2.67889 2.86140 2.09024 2.08913 2.09037 2.66788 2.07201 2.66514 2.07196 2.07033 2.09066 2.09789 2.08399 2.08523 2.08824 2.09055 2.11554 2.07180 2.09373 2.18612 2.02355 2.03956 1.99215 1.89832 1.88542 1.91770 1.90347 1.86215 1.98701 1.90220 1.85187 1.91740 1.91817 1.88363 1.96648 1.90640 1.91238 1.91068 1.90390 1.86103 2.05505 2.11177 2.11541 2.07465 2.10649 2.10199 2.05921 2.13020 2.09359 1.93619 1.94722 1.93578 1.88247 1.87759 1.88187 2.14588 2.16153 1.97577 2.10719 2.07984 2.09602 2.12122 2.07007 2.09175 2.08822 2.09739 2.09755 1.94399 1.96277 1.93199 1.87257 1.88490 1.86369 1.93424 1.93029 1.94152 1.90233 1.89310 1.86027 1.83805 -2.29808 -0.27380 -1.37350 0.77356 2.79784 0.07520 -3.06477 -2.99557 0.14765 -2.20333 0.98480 0.65132 -2.44374 0.06224 -3.08100 -2.79005 0.34990 1.12940 -1.00933 -3.07938 -1.01870 3.12575 1.05570 -3.03355 1.11090 -0.95915 3.11057 0.98313 -1.04959 -1.03506 3.12068 1.08796 1.00034 -1.12710 3.12337 1.04719 -3.13667 -1.03838 -3.11098 -1.01165 1.08664 -1.08064 1.01869 3.11698 -3.10569 0.04647 -0.01074 3.14143 3.12342 0.00259 0.02999 -3.09085 -0.01454 -3.13855 3.11651 -0.00750 0.91118 -1.19158 3.00858 -2.21967 1.96075 -0.12227 -0.02493 3.13501 3.09635 -0.02689 2.84508 -1.32634 0.73744 -0.27535 1.83641 -2.38299 0.01967 -3.12920 -3.13967 -0.00535 0.00059 -3.13373 3.12361 -0.01071 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00011 -0.00016 0.00000 -0.00004 0.00001 0.00003 0.00010 -0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00016 0.00025 0.00005 -0.00014 0.00013 0.00004 0.00009 -0.00013 0.00000 0.00000 -0.00001 0.00009 -0.00002 0.00002 0.00003 -0.00013 0.00000 -0.00008 0.00003 0.00005 0.00007 -0.00008 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00005 -0.00003 0.00000 0.00006 0.00002 -0.00001 -0.00004 -0.00014 -0.00004 0.00018 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00004 -0.00009 -0.00003 0.00007 0.00001 -0.00008 0.00005 0.00000 -0.00006 -0.00052 -0.00043 -0.00042 0.00062 0.00071 0.00071 -0.00002 -0.00024 -0.00115 -0.00137 0.00020 0.00018 0.00039 0.00037 -0.00086 -0.00063 -0.00101 -0.00078 0.00048 0.00042 0.00048 0.00038 0.00031 0.00037 0.00041 0.00035 0.00041 0.00044 0.00039 0.00032 0.00060 0.00054 0.00047 0.00058 0.00053 0.00046 0.00058 0.00058 0.00057 0.00061 0.00061 0.00061 0.00063 0.00063 0.00063 -0.00008 -0.00006 -0.00005 -0.00003 0.00008 0.00016 0.00006 0.00014 0.00001 -0.00005 -0.00001 -0.00007 0.00039 0.00031 0.00032 0.00041 0.00033 0.00034 -0.00002 -0.00006 -0.00010 -0.00015 0.00011 0.00023 0.00011 0.00019 0.00032 0.00020 0.00002 0.00002 0.00009 0.00009 -0.00002 -0.00002 0.00003 0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00004 -0.00009 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00009 -0.00011 0.00006 -0.00007 0.00003 0.00000 -0.00001 -0.00013 0.00004 0.00002 0.00006 0.00002 -0.00007 0.00008 0.00009 -0.00014 0.00001 0.00005 0.00001 0.00001 0.00006 0.00000 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 -0.00004 0.00001 -0.00004 0.00002 0.00004 0.00001 0.00018 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0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00007 -0.00027 0.00031 -0.00002 -0.00011 0.00013 0.00003 -0.00003 -0.00009 0.00003 0.00006 0.00001 0.00002 0.00006 0.00011 -0.00011 -0.00012 0.00005 -0.00007 0.00004 0.00010 0.00007 -0.00014 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00014 0.00010 -0.00007 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00004 -0.00018 0.00014 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00008 0.00001 0.00000 -0.00009 -0.00004 0.00007 0.00003 -0.00011 0.00006 0.00003 -0.00006 -0.00067 -0.00075 -0.00061 0.00118 0.00110 0.00124 0.00031 0.00006 -0.00154 -0.00179 0.00052 0.00047 0.00054 0.00049 -0.00115 -0.00090 -0.00114 -0.00088 0.00071 0.00070 0.00078 0.00069 0.00067 0.00075 0.00074 0.00073 0.00081 0.00112 0.00105 0.00096 0.00111 0.00104 0.00096 0.00117 0.00110 0.00101 0.00120 0.00122 0.00120 0.00126 0.00127 0.00126 0.00122 0.00123 0.00122 -0.00008 -0.00002 -0.00002 0.00004 0.00011 0.00015 0.00005 0.00009 -0.00003 -0.00006 -0.00009 -0.00012 0.00135 0.00128 0.00126 0.00141 0.00134 0.00132 -0.00002 -0.00006 -0.00007 -0.00011 0.00023 0.00036 0.00023 0.00028 0.00041 0.00027 0.00005 0.00006 0.00008 0.00009 -0.00003 -0.00003 0.00001 0.00000 2.39330 2.78082 2.64322 1.92779 2.71173 2.66751 1.93256 2.92232 2.92087 2.09328 2.09700 2.09497 2.08606 2.91828 2.09797 2.09704 2.69957 2.69539 2.67172 2.87153 2.67888 2.86137 2.09022 2.08913 2.09037 2.66790 2.07200 2.66512 2.07196 2.07033 2.09068 2.09788 2.08401 2.08521 2.08824 2.09058 2.11560 2.07153 2.09404 2.18610 2.02344 2.03969 1.99218 1.89829 1.88533 1.91772 1.90353 1.86215 1.98703 1.90226 1.85198 1.91730 1.91805 1.88368 1.96641 1.90644 1.91248 1.91075 1.90376 1.86103 2.05506 2.11179 2.11538 2.07466 2.10648 2.10200 2.05924 2.13006 2.09369 1.93613 1.94723 1.93579 1.88251 1.87762 1.88185 2.14592 2.16135 1.97591 2.10719 2.07987 2.09600 2.12121 2.07007 2.09177 2.08822 2.09738 2.09756 1.94401 1.96285 1.93201 1.87258 1.88481 1.86365 1.93431 1.93032 1.94141 1.90238 1.89312 1.86021 1.83737 -2.29883 -0.27440 -1.37232 0.77466 2.79909 0.07551 -3.06471 -2.99711 0.14586 -2.20280 0.98527 0.65186 -2.44325 0.06108 -3.08190 -2.79119 0.34902 1.13012 -1.00863 -3.07860 -1.01802 3.12642 1.05645 -3.03281 1.11162 -0.95834 3.11168 0.98417 -1.04863 -1.03395 3.12172 1.08892 1.00151 -1.12600 3.12438 1.04839 -3.13545 -1.03718 -3.10972 -1.01038 1.08789 -1.07942 1.01992 3.11820 -3.10577 0.04645 -0.01076 3.14146 3.12353 0.00274 0.03003 -3.09076 -0.01457 -3.13860 3.11642 -0.00762 0.91253 -1.19031 3.00984 -2.21826 1.96209 -0.12096 -0.02496 3.13495 3.09628 -0.02700 2.84531 -1.32598 0.73767 -0.27508 1.83682 -2.38272 0.01972 -3.12913 -3.13958 -0.00526 0.00057 -3.13376 3.12362 -0.01070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.006898 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.116428e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 15 15 16 16 16 11 5 11 23 7 11 24 5 6 17 18 19 20 10 21 22 8 9 12 15 13 16 25 26 27 14 28 14 29 30 31 32 33 34 35 36 1.2664 1.4716 1.3988 1.0201 1.435 1.4116 1.0226 1.5464 1.5457 1.1077 1.1097 1.1086 1.1039 1.5443 1.1102 1.1097 1.4285 1.4264 1.4138 1.5196 1.4176 1.5142 1.1061 1.1055 1.1062 1.4118 1.0965 1.4103 1.0964 1.0956 1.1063 1.1102 1.1028 1.1035 1.105 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 11 7 7 11 5 5 5 6 6 17 2 2 2 4 4 19 4 4 4 10 10 21 3 3 8 7 7 12 7 7 13 6 6 6 25 25 26 1 1 2 8 8 14 9 9 14 12 12 13 8 8 8 31 31 32 9 9 9 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 23 23 11 24 24 6 17 18 17 18 18 4 19 20 19 20 20 10 21 22 21 22 22 8 9 9 12 15 15 13 16 16 25 26 27 26 27 27 2 3 3 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.2113 118.7053 119.962 125.2556 115.9408 116.8583 114.1417 108.7659 108.0266 109.876 109.0608 106.6932 113.8474 108.988 106.1043 109.8592 109.903 107.924 112.6711 109.2285 109.5711 109.474 109.0854 106.6291 117.7455 120.9956 121.2039 118.8688 120.693 120.4354 117.984 122.0515 119.9538 110.9358 111.5674 110.912 107.8573 107.578 107.8234 122.95 123.8465 113.2034 120.733 119.1663 120.093 121.537 118.6061 119.8486 119.6462 120.1717 120.1808 111.3825 112.4583 110.695 107.2905 107.9966 106.7813 110.824 110.5975 111.2412 108.9954 108.4664 106.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 11 23 23 23 5 5 23 23 11 11 24 24 7 7 24 24 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 3 3 9 9 3 3 8 8 7 7 15 15 7 7 7 12 12 12 7 7 16 16 7 7 7 13 13 13 8 8 28 28 9 9 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 4 19 20 4 19 20 1 3 1 3 8 9 8 9 1 2 1 2 2 19 20 2 19 20 2 19 20 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 12 15 12 15 13 16 13 16 14 28 14 28 31 32 33 31 32 33 14 29 14 29 34 35 36 34 35 36 13 30 13 30 12 30 12 105.3122 -131.6703 -15.6874 -78.6957 44.3218 160.3047 4.3085 -175.5981 -171.6338 8.4596 -126.2413 56.4251 37.3178 -140.0157 3.566 -176.5283 -159.8582 20.0475 64.71 -57.8305 -176.4356 -58.3674 179.0922 60.4871 -173.8098 63.6498 -54.9553 178.2224 56.3291 -60.137 -59.3048 178.8019 62.3357 57.3152 -64.5781 178.9558 59.9997 -179.7179 -59.4946 -178.2459 -57.9635 62.2598 -61.9158 58.3666 178.5898 -177.9431 2.6627 -0.6154 179.9904 178.959 0.1483 1.718 -177.0926 -0.8329 -179.8255 178.5629 -0.4297 52.2069 -68.2727 172.379 -127.1778 112.3426 -7.0057 -1.4285 179.6228 177.4081 -1.5407 163.0114 -75.9935 42.2524 -15.7764 105.2187 -136.5354 1.1271 -179.2897 -179.8896 -0.3064 0.0339 -179.5493 178.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:10,15,16,6,4,14,12,13,5,8,9,7,11,2,3,1/E:(2,3)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3;s7;s7;s6;s1s2s3;s8;s9;s12s13;s8;s9;s4;s4;s5;s5;s6;s6;s2;s3;s10;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319890 0.000000 2.320819 2.380432 0.000000 3.535434 2.529750 4.421436 0.000000 2.777310 1.488015 3.724718 1.535215 0.000000 4.769573 3.185705 5.049174 1.533587 2.558076 0.000000 2.878446 3.744778 1.443470 5.610153 4.976055 6.348958 0.000000 3.956901 4.728359 2.448876 6.281569 5.934006 6.869000 1.415744 0.000000 3.159812 4.461464 2.491134 6.420814 5.575622 7.337451 1.413376 2.459385 0.000000 5.821019 4.561700 6.141721 2.531204 3.909605 1.526891 7.318808 7.619367 8.392557 0.000000 1.220659 1.428691 1.408567 3.310302 2.480164 4.228674 2.505400 3.579098 3.169331 5.398086 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85928 0.96752 0.83802 1.27401 1.09533 1.05529 0.41693 0.36523 0.24185 1.15925 0.83108 0.82821 0.73435 0.94278 1.11043 1.02722 0.14675 0.35755 0.24455 1.15908 0.83119 0.81143 0.75464 0.97207 1.15251 1.00709 0.19691 0.41282 0.22317 1.17429 0.81423 0.72693 0.59971 0.89912 0.88357 0.88166 0.13666 0.10581 0.13016 1.17433 0.81424 0.72940 0.64883 0.82624 0.89843 0.89951 0.09377 0.13245 0.18898 1.17429 0.81430 0.72634 0.58865 0.88965 0.88903 0.88249 0.12192 0.10458 0.14381 1.17433 0.81387 0.75233 0.39759 0.80232 0.94112 0.84093 0.00411 -0.02361 0.18462 1.17436 0.81390 0.75872 0.35315 0.91129 0.90478 0.78331 -0.08722 -0.17480 0.18991 1.17439 0.81386 0.76251 0.35209 0.90122 0.91277 0.77692 -0.11015 -0.15123 0.15220 1.17422 0.81435 0.72627 0.67704 0.90930 0.89880 0.91186 0.19887 0.18016 0.20773 1.17446 0.81431 0.79238 0.14107 0.85274 0.80419 0.84803 0.09362 0.14945 0.07584 1.17435 0.81405 0.75148 0.53728 0.90247 0.93799 0.79460 0.09316 0.20364 0.23535 1.17436 0.81404 0.75243 0.53657 0.90718 0.93421 0.79115 0.12735 0.16763 0.23857 1.17438 0.81411 0.75607 0.50545 0.92217 0.92470 0.77702 0.15342 -0.03228 0.23049 1.17416 0.81428 0.72345 0.71622 0.92509 0.90225 0.92094 0.23324 0.20024 0.23009 1.17414 0.81426 0.72077 0.73960 0.94416 0.87523 0.93723 0.24426 0.16362 0.24146 0.51122 0.26690 0.51215 0.29031 0.51275 0.28003 0.50307 0.24260 0.51425 0.28526 0.51728 0.30886 0.50429 0.23121 0.49888 0.21331 0.51432 0.26999 0.51528 0.26610 0.51404 0.27011 0.52074 0.24209 0.51997 0.24153 0.51987 0.25377 0.50917 0.24756 0.51339 0.26287 0.51354 0.25184 0.51575 0.26344 0.49901 0.20951 0.51127 0.26777 -1.7923 -1.9640 2.8250 3.8794 -86.5697 -94.6800 -98.2686 -0.0834 -3.5994 -0.3459 6.6030 -1.5072 -5.0958 -0.0834 -3.5994 -0.3459 28.9063 -6.3589 -6.9421 28.1069 10.6413 -22.5898 1.7638 -4.3993 -8.9930 2.2622 -5452.8103 -1268.6513 -300.9091 -10.8044 -31.3775 9.8020 17.7127 60.8364 9.8583 -1117.8555 -1019.8536 -278.8731 1.3300 12.2414 17.0093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:10,15,16,6,4,14,12,13,5,8,9,7,11,2,3,1/E:(2,3)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3;s7;s7;s6;s1s2s3;s8;s9;s12s13;s8;s9;s4;s4;s5;s5;s6;s6;s2;s3;s10;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342584 0.000000 2.363896 2.346359 0.000000 3.818687 2.529229 4.611629 0.000000 2.858269 1.471586 3.729462 1.546394 0.000000 4.978213 3.141891 5.128071 1.545670 2.595304 0.000000 2.948560 3.718026 1.434989 5.884911 5.013215 6.491031 0.000000 4.060183 4.703318 2.451235 6.633286 6.016380 7.084026 1.428530 0.000000 3.216895 4.454865 2.490335 6.682919 5.601111 7.464093 1.426353 2.487262 0.000000 6.152849 4.567046 6.370477 2.571748 3.966481 1.544266 7.655792 8.068510 8.712074 0.000000 1.266443 1.398829 1.411626 3.505312 2.501139 4.335396 2.527926 3.625839 3.189224 5.621442 0.000000 5.075936 6.031388 3.743337 7.959456 7.309301 8.475853 2.447419 1.413831 2.850196 9.430584 4.855316 0.000000 4.429964 5.839573 3.764479 7.992873 6.972267 8.786125 2.437549 2.832031 1.417606 9.971241 4.537170 2.439650 0.000000 5.230330 6.512993 4.259483 8.562016 7.725007 9.239644 2.825311 2.456038 2.467812 10.300155 5.228116 1.411779 1.410331 0.000000 4.621078 4.722942 2.873083 6.315256 6.009827 6.502106 2.562389 1.519565 3.878957 7.296503 3.968574 2.546491 4.351510 3.848031 0.000000 3.022928 4.243840 2.969364 6.480374 5.172297 7.374355 2.572847 3.884989 1.514186 8.739720 3.154933 4.363422 2.538876 3.846106 5.134220 0.000000 3.536293 2.769376 4.407932 1.107720 2.172673 2.186405 5.537872 6.132984 6.408170 2.817444 3.365225 7.408973 7.624211 8.070797 5.755789 6.405222 0.000000 4.453490 3.452973 5.584437 1.109679 2.164436 2.177327 6.813454 7.615725 7.496563 2.789767 4.367311 8.904448 8.796452 9.433091 7.357244 7.162660 1.778934 0.000000 3.703530 2.110975 4.390987 2.187491 1.108612 2.835398 5.708935 6.791090 6.195904 4.262021 3.276718 8.086043 7.599666 8.442115 6.818123 5.576620 3.093483 2.522006 0.000000 2.362940 2.070121 3.916401 2.184541 1.103906 3.537518 5.001395 6.092413 5.370390 4.752261 2.525128 7.274687 6.684676 7.532376 6.293800 4.814250 2.509311 2.462909 1.789104 0.000000 5.502781 3.474159 5.614999 2.179907 2.814377 1.110221 7.031498 7.741144 7.911674 2.181855 4.815195 9.143625 9.283922 9.838137 7.242162 7.656425 3.098751 2.534697 2.600648 3.805805 0.000000 4.820190 2.833119 4.480158 2.183943 2.849030 1.109687 5.835246 6.312815 6.923657 2.176422 3.962663 7.719099 8.214456 8.569076 5.625000 6.991339 2.535635 3.095739 3.188272 3.861815 1.780205 0.000000 3.242560 1.020148 2.503951 2.999391 2.156008 3.107251 3.933479 4.807869 4.782780 4.565739 2.103045 6.175841 6.156683 6.753123 4.672122 4.651341 3.360307 3.979569 2.439342 2.975771 3.290825 2.548234 0.000000 3.223639 2.482153 1.022650 4.643735 3.936194 4.844268 2.094968 2.661576 3.303289 6.045968 2.083961 4.032548 4.473923 4.773178 2.606586 3.848531 4.496987 5.699348 4.518790 4.377840 5.312492 4.027548 2.248722 0.000000 6.032847 4.746241 6.265790 2.838231 4.293388 2.197484 7.434740 7.699146 8.550099 1.106109 5.581580 9.008236 9.724930 9.938131 6.845781 8.734209 2.633040 3.151244 4.828693 4.958730 3.107879 2.539244 4.844749 5.968362 0.000000 7.019287 5.238805 6.947177 3.536673 4.792158 2.205008 8.249326 8.580637 9.372407 1.105520 6.352753 9.955004 10.629048 10.898668 7.687391 9.446982 3.833589 3.807000 4.958328 5.678756 2.529214 2.525480 5.039953 6.480673 1.787626 0.000000 6.593915 5.158400 7.126664 2.833938 4.272081 2.197233 8.411619 8.913273 9.373254 1.106175 6.219857 10.260671 10.648932 11.056477 8.231660 9.279953 3.177716 2.597326 4.464247 4.916117 2.547347 3.103707 5.278009 6.906515 1.784975 1.787293 0.000000 6.002117 6.859752 4.619312 8.652437 8.138221 9.075160 3.440298 2.170740 3.946653 9.912893 5.749227 1.096459 3.434977 2.178911 2.740753 5.459762 8.033507 9.617452 8.949097 8.155393 9.797940 8.269064 6.951812 4.757709 9.410684 10.379963 10.784287 0.000000 5.017841 6.561766 4.651813 8.713793 7.599481 9.590921 3.429250 3.928447 2.167982 10.819405 5.271508 3.433478 1.096435 2.174961 5.447942 2.721285 8.391992 9.446533 8.159885 7.208213 10.034076 9.082561 6.923490 5.414918 10.611016 11.512853 11.441206 4.341520 0.000000 6.233884 7.602251 5.355021 9.621874 8.794602 10.316386 3.920870 3.447419 3.456756 11.348824 6.303716 2.179018 2.177811 1.095571 4.724152 4.715810 9.098213 10.476220 9.515408 8.561568 10.928901 9.643661 7.847762 5.850054 10.950813 11.947976 12.103403 2.512182 2.506838 0.000000 4.124409 4.185859 2.773051 5.444030 5.324157 5.676378 2.837762 2.181491 4.203363 6.373760 3.527527 3.321136 4.859502 4.522246 1.106329 5.300927 4.789915 6.459328 6.218456 5.610551 6.509994 4.870598 4.252987 2.556965 5.852836 6.830085 7.278692 3.577533 5.935951 5.437376 0.000000 5.050045 4.658280 2.963869 6.346188 6.018033 6.305451 2.961844 2.197815 4.295661 7.146595 4.159163 3.250269 4.892112 4.488625 1.110155 5.416211 5.939871 7.436014 6.697423 6.467679 6.940459 5.324794 4.368551 2.345496 6.811380 7.404378 8.142912 3.441634 5.968340 5.374338 1.785075 0.000000 5.573150 5.785822 3.958086 7.218286 7.027681 7.361154 3.470870 2.170174 4.654589 8.011912 5.019751 2.635728 4.850228 4.043123 1.102799 6.020802 6.574050 8.243710 7.868255 7.292916 8.154343 6.474046 5.736708 3.699506 7.460381 8.357504 8.962711 2.367877 5.926042 4.725860 1.787185 1.776389 0.000000 4.033887 5.292976 4.026969 7.512220 6.157489 8.425388 3.464664 4.638933 2.167566 9.810374 4.249671 4.847267 2.639820 4.038745 5.997127 1.103457 7.464245 8.143628 6.477538 5.739922 8.655828 8.059189 5.669096 4.858540 9.824708 10.517650 10.324686 5.920800 2.374365 4.717605 6.266718 6.278668 6.807952 0.000000 2.349909 3.984984 3.169570 5.939106 4.657736 7.012108 3.000193 4.326531 2.165915 8.330600 2.881639 4.889150 3.172015 4.430985 5.473077 1.105047 5.834300 6.505738 5.128036 4.103655 7.328507 6.775828 4.607664 4.146805 8.308673 9.130808 8.769171 5.968707 3.321598 5.293625 5.426314 5.864953 6.373118 1.797926 0.000000 3.157413 3.730164 2.747117 6.105720 4.711899 6.854164 2.796162 4.169062 2.174940 8.296797 2.933100 4.867829 3.359953 4.554918 5.225813 1.106274 6.195946 6.818800 4.949691 4.529065 7.010941 6.447751 3.971345 3.458882 8.411098 8.930806 8.855348 5.942543 3.636924 5.481315 5.384434 5.289949 6.204564 1.792983 1.772820 0.000000 1.0598897 0.2266540 0.1956370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8255 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.791180143289 -690.776000881098 0.015179262190 -691.072049342090 -0.296048460992 -690.982017439818 0.090031902273 -691.171302248188 -0.189284808371 -691.209095729532 -0.037793481344 -691.209458375718 -0.000362646186 -691.209676092532 -0.000217716814 -691.209686121209 -0.000010028676 -691.209687482730 -0.000001361522 -691.209975583314 -0.000288100584 -691.209975878122 -0.000000294808 -691.209975820402 0.000000057720 -691.209975911420 -0.000000091018 -691.209975914216 -0.000000002796 -691.209975914506 -0.000000000290 -691.209975914549 -0.000000000043 -691.209975914550 -0.000000000001 -691.209975915 18 6.881690305962e+02 -3.778209590101e+03 1.314085003358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.05130687e-01 -7.72706677e-01 1.11142608e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009515342 0.021482418 -0.056918044 0.002372545 -0.001998438 -0.015593663 0.005705003 0.004488679 -0.006685066 -0.000509298 0.001708986 -0.003746134 0.005711961 0.014207383 -0.000077580 -0.001283657 0.001172697 0.000593326 -0.006331263 -0.002120280 0.001299896 0.000090984 -0.001144582 0.000685771 -0.000398424 0.003822748 0.000187640 -0.003546380 -0.004691461 0.002343170 -0.015246706 -0.019326054 0.062047887 0.003175604 -0.004106787 -0.000684056 0.002226708 0.003625890 -0.001988659 0.011530364 -0.003342721 -0.003981240 -0.007759541 -0.007188603 -0.001277910 -0.008287936 0.012846065 -0.004295979 0.001568802 0.000552336 0.001534600 -0.001989202 0.000763642 0.001498348 -0.000575676 -0.002491253 -0.002949090 0.001158792 -0.006956432 0.008726639 -0.000081000 0.001255432 -0.000401608 0.001682583 -0.001629880 0.001293807 0.002282283 -0.002208379 0.006399184 -0.006664550 -0.001553061 0.004223364 0.004620942 -0.003589567 -0.002991555 -0.003879004 -0.003970949 0.003993715 -0.003453841 0.003637135 -0.003950668 0.000809440 -0.005575025 -0.000512940 0.002345294 0.004402312 -0.000535489 0.004480727 -0.000855731 -0.001486821 -0.003985594 0.001396279 0.000392399 -0.002939106 -0.001653814 0.006447457 0.003700392 -0.001825748 -0.000631519 0.006211481 0.000809504 0.000085316 0.001127835 -0.000251042 0.002560095 -0.003385902 0.000308300 0.004395406 0.062047887 0.009711501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.220594518034 -691.220605426094 -0.000010908060 -691.220605010664 0.000000415430 -691.220605498858 -0.000000488194 -691.220605506640 -0.000000007782 -691.220605508628 -0.000000001987 -691.220605508876 -0.000000000248 -691.220605508902 -0.000000000026 -691.220605509 8 6.876198905484e+02 -3.750190435295e+03 1.300383722790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720980 -14.025334 -14.018666 -10.020502 -9.937631 -9.927681 -9.910777 -9.906859 -9.897326 -9.897196 -9.894925 -9.894613 -9.892367 -9.892051 -9.885300 -9.872666 -0.950454 -0.854007 -0.831707 -0.764376 -0.716773 -0.704521 -0.678178 -0.654116 -0.623923 -0.605140 -0.581797 -0.553210 -0.527970 -0.522493 -0.514334 -0.496989 -0.468523 -0.434090 -0.418932 -0.410065 -0.396594 -0.389948 -0.379185 -0.374576 -0.368724 -0.359634 -0.356933 -0.351987 -0.350830 -0.345182 -0.333811 -0.321464 -0.320391 -0.304486 -0.297058 -0.295926 -0.292443 -0.286173 -0.284257 -0.243610 -0.209459 -0.207078 -0.204108 -0.187484 -0.030551 -0.022882 0.012826 0.032518 0.072529 0.086824 0.095813 0.099258 0.103959 0.113093 0.118810 0.122066 0.130106 0.139010 0.143764 0.147712 0.148766 0.155537 0.157878 0.164420 0.168223 0.170506 0.178927 0.179797 0.183291 0.192034 0.193951 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22.804156 31.485464 31.522142 41.573653 29.117631 22.045523 22.046441 15.959980 15.955785 15.958906 15.955333 15.955465 15.956105 15.959175 15.955189 15.955597 15.957992 15.954976 15.957757 15.955445 2.336564 2.177493 1.905100 1.559098 1.397261 1.486967 1.578157 1.492481 1.500080 1.511068 1.530746 1.530476 1.468098 1.427283 1.416928 1.508588 1.319632 1.122849 1.233496 1.211500 1.248279 1.110917 1.071400 1.101079 1.380305 1.234022 1.182708 1.202777 1.214396 1.614270 1.594203 1.190517 1.130664 1.280965 1.301503 1.283560 1.355967 1.107352 1.221531 1.558836 1.935047 2.141200 1.424398 1.562887 1.533881 1.436360 2.171530 1.315700 1.235765 1.036529 1.498722 1.158816 1.403646 1.070156 1.243311 1.119986 1.227004 1.295440 1.091873 1.170550 1.188616 1.308645 1.195669 1.032120 1.181763 1.096903 1.146518 1.099615 1.130301 1.219189 1.346363 1.050567 1.557880 1.264150 1.579857 1.654817 1.345763 1.093696 1.142400 1.448339 1.224963 1.509523 1.438310 1.447503 1.485185 1.684279 1.729383 1.490357 1.314068 1.553804 1.594706 1.777588 1.648703 1.928427 1.858670 2.312998 1.848674 2.273832 1.817833 1.641156 1.697037 2.021266 2.256604 1.797356 2.182998 2.236629 1.748740 2.241706 2.290650 2.106926 1.778017 1.758624 2.150750 2.737207 1.921746 2.089269 2.276153 2.092964 2.134645 2.256168 3.034395 2.402119 2.196750 2.118241 2.774292 2.201255 2.290607 2.283909 2.549104 2.797771 2.905386 2.678732 2.942652 3.066125 2.689994 2.956324 3.001327 3.009696 2.895248 2.968369 3.103325 2.943713 2.852984 2.876754 2.595040 2.743378 2.647986 2.583784 2.712298 2.630462 2.623827 2.619042 2.694962 2.592229 2.929533 2.820841 2.670185 2.614978 2.838997 2.795889 2.667196 2.669595 2.701614 2.889608 3.004595 3.417823 3.805980 5.145150 57.410723 57.395336 57.415331 57.410159 57.405677 57.410445 57.398046 57.388686 57.395350 57.372086 57.394836 57.391010 57.383324 80.073346 80.073232 105.845575 6.876198905484D+02 PT2869.900S 2018-04-16T21:58:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.245874 -0.382181 -0.520913 -0.352153 -0.406186 -0.335057 0.112387 0.372591 0.415431 -0.698608 0.253919 -0.444375 -0.443482 -0.225529 -0.839963 -0.854722 0.221881 0.197541 0.207217 0.254335 0.200496 0.173860 0.264502 0.287810 0.215688 0.218624 0.215844 0.237172 0.238500 0.226365 0.243267 0.223741 0.234626 0.220808 0.291477 0.220960 0.00000 -9.92768 -9.91078 -9.90686 -9.89733 -9.89720 -9.89493 -9.89461 -9.89237 -9.89205 -9.88530 -9.87267 -0.95045 -0.85401 -0.83171 -0.76438 -0.71677 -0.70452 -0.67818 -0.65412 -0.62392 -0.60514 -0.58180 -0.55321 -0.52797 -0.52249 -0.51433 -0.49699 -0.46852 -0.43409 -0.41893 -0.41007 -0.39659 -0.38995 -0.37919 -0.37458 -0.36872 -0.35963 -0.35693 -0.35199 -0.35083 -0.34518 -0.33381 -0.32146 -0.32039 -0.30449 -0.29706 -0.29593 -0.29244 -0.28617 -0.28426 -0.24361 -0.20946 -0.20708 -0.20411 -0.18748 -0.03055 -0.02288 0.01283 0.03252 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72098 -14.02533 -14.01867 -10.02050 -9.93763 -9.92768 -9.91078 -9.90686 -9.89733 -9.89720 -9.89493 -9.89461 -9.89237 -9.89205 -9.88530 -9.87267 -0.95045 -0.85401 -0.83171 -0.76438 -0.71677 -0.70452 -0.67818 -0.65412 -0.62392 -0.60514 -0.58180 -0.55321 -0.52797 -0.52249 -0.51433 -0.49699 -0.46852 -0.43409 -0.41893 -0.41007 -0.39659 -0.38995 -0.37919 -0.37458 -0.36872 -0.35963 -0.35693 -0.35199 -0.35083 -0.34518 -0.33381 -0.32146 -0.32039 -0.30449 -0.29706 -0.29593 -0.29244 -0.28617 -0.28426 -0.24361 -0.20946 -0.20708 -0.20411 -0.18748 -0.03055 -0.02288 0.01283 0.03252 0.07253 0.08682 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-0.42089 -0.33815 -0.18393 0.07191 -0.16964 -0.10895 -0.01605 -0.18110 0.11747 -0.25315 0.37539 0.21539 -0.17011 -0.36237 -0.00063 0.24780 -0.44452 0.37969 -0.63665 0.37180 0.12422 -0.10808 0.01757 0.19193 -0.21278 -0.21873 0.29690 -0.63759 -0.10601 -0.08699 -0.07670 0.21630 -0.20329 0.04966 0.20858 -0.16473 -0.06663 -0.25652 -0.03162 0.08737 -0.06354 0.41297 0.11887 0.02111 0.25223 0.64217 0.18057 0.89005 0.03541 -0.56568 -1.23434 -0.00648 -0.02581 0.01491 0.12285 0.43680 0.47994 -0.16346 -0.35394 0.24953 0.74359 -0.38386 0.15477 -0.92044 -0.66574 0.29892 1.52059 0.06458 -0.30673 -0.43441 -0.46996 0.06123 -0.47722 0.28120 -0.37861 -0.13899 0.38462 -0.08344 -0.05957 0.00264 -0.00458 0.01673 -0.00507 -0.01028 0.02785 -0.02442 -0.11174 -0.00880 -0.04303 -0.06327 -0.01724 0.00627 0.02069 -0.01197 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13250 0.85922 0.97021 0.85806 1.26741 1.09566 1.02508 0.43182 0.37800 0.26373 1.15911 0.83126 0.81775 0.70294 0.96285 1.15889 0.99779 0.15136 0.44052 0.18852 1.15910 0.83119 0.81367 0.75809 0.96217 1.10196 1.06196 0.17209 0.35018 0.30507 1.17432 0.81425 0.72752 0.60261 0.88831 0.88539 0.87920 0.10104 0.11555 0.13482 1.17431 0.81425 0.73029 0.63895 0.82464 0.88633 0.92273 0.06382 0.13327 0.19598 1.17431 0.81432 0.72552 0.59845 0.88312 0.88699 0.87880 0.12645 0.11553 0.15013 1.17436 0.81389 0.75451 0.40194 0.79881 0.94032 0.83316 -0.01929 -0.05462 0.18528 1.17439 0.81395 0.75481 0.38333 0.91007 0.88890 0.78414 -0.09026 -0.16767 0.21438 1.17442 0.81391 0.75973 0.38103 0.90141 0.90013 0.77133 -0.10302 -0.14197 0.17430 1.17426 0.81437 0.72512 0.68629 0.89209 0.89813 0.90945 0.17986 0.19295 0.21298 1.17450 0.81437 0.79183 0.13720 0.84250 0.80442 0.84008 0.12184 0.13557 0.08029 1.17439 0.81407 0.75153 0.54726 0.90138 0.93157 0.78224 0.07852 0.19286 0.24820 1.17439 0.81406 0.75228 0.54774 0.90659 0.92827 0.77802 0.10278 0.16184 0.24797 1.17440 0.81415 0.75457 0.51670 0.92471 0.91297 0.77082 0.14897 -0.02058 0.24027 1.17420 0.81431 0.72117 0.73513 0.91997 0.89489 0.91399 0.24757 0.20281 0.22035 1.17418 0.81428 0.72139 0.73982 0.93541 0.86621 0.93620 0.23015 0.16709 0.24297 0.51162 0.27521 0.51196 0.29498 0.51457 0.28131 0.50733 0.23075 0.51382 0.29484 0.51485 0.29535 0.49908 0.21534 0.49852 0.21397 0.51051 0.27579 0.51124 0.27384 0.51048 0.27858 0.51695 0.25367 0.51666 0.25316 0.51637 0.26025 0.50704 0.24748 0.50940 0.27415 0.51128 0.25093 0.51261 0.27276 0.50161 0.21114 0.50841 0.27402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.281683 -0.410990 -0.515494 -0.323026 -0.384576 -0.353607 0.171624 0.333971 0.368747 -0.685504 0.257407 -0.422027 -0.413948 -0.236991 -0.844376 -0.827689 0.213171 0.193058 0.204118 0.261917 0.191344 0.189809 0.285575 0.287506 0.213698 0.214922 0.210942 0.229376 0.230175 0.223373 0.245485 0.216447 0.237789 0.214631 0.287254 0.217570 0.00000 -8.42033973e-01 -6.71592603e-01 1.34167180e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1402 -1.7070 3.4102 4.3731 -87.4887 -93.0769 -100.2899 -1.5966 -4.3102 1.1212 6.1298 0.5416 -6.6714 -1.5966 -4.3102 1.1212 32.1869 -3.3034 -1.4342 24.8614 15.0204 -16.5827 -5.7789 -2.1854 -2.3196 -0.4701 -5880.8580 -1244.5734 -284.5699 -28.6128 -48.0705 1.7840 47.6963 19.6608 45.6657 -1173.2802 -1104.8684 -267.6046 12.1482 2.2500 14.4184 0 -691.2206055 9.229E-9 1.626E-5 4.557375,0.4026392,-4.9600142,-1.1870496,-3.2044954,0.83362 C01 [X(C13H20N2O1)] -0.842034 -0.6715926 1.3416718 @ 0.000038957 0.000027532 -0.000029278 0.000070653 -0.000004177 -0.000034228 -0.000017293 0.000037655 -0.000005751 -0.000021908 -0.000011631 -0.000000317 0.000029876 0.000019125 0.000018800 0.000001419 0.000023782 0.000002640 -0.000002802 0.000012131 0.000006745 0.000009074 -0.000017321 -0.000010376 0.000017927 -0.000000680 0.000009709 0.000001270 -0.000014303 -0.000015453 -0.000065525 -0.000038172 0.000046170 -0.000014556 -0.000008499 -0.000009979 0.000001227 -0.000000326 0.000006372 0.000007732 0.000009770 -0.000000006 0.000008189 0.000026656 0.000005476 -0.000001900 -0.000006075 -0.000002149 0.000002078 0.000001527 -0.000000793 0.000006439 0.000011466 -0.000003732 -0.000012140 -0.000006880 0.000000458 -0.000012652 -0.000006608 0.000010525 0.000002811 -0.000010809 -0.000004292 0.000001844 -0.000013164 -0.000001938 -0.000030223 -0.000002907 0.000004224 0.000001934 -0.000009573 0.000014388 0.000006960 0.000000761 -0.000003557 -0.000007968 -0.000001474 -0.000003184 -0.000002156 0.000004371 -0.000008886 0.000004638 -0.000000982 -0.000001393 0.000000575 0.000005189 0.000005985 0.000003099 -0.000000086 0.000000415 -0.000002061 -0.000008733 -0.000016376 -0.000011224 -0.000005577 -0.000006206 0.000004386 -0.000010859 -0.000002295 -0.000002055 0.000001383 0.000006162 -0.000006667 0.000004744 0.000008300 -0.000009959 -0.000007258 0.000013819 200.1518999999999 AuxInfo=1/0/N:10,15,16,6,4,14,12,13,5,8,9,7,11,2,3,1/E:(2,3)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3;s7;s7;s6;s1s2s3;s8;s9;s12s13;s8;s9;s4;s4;s5;s5;s6;s6;s2;s3;s10;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000295016 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:10,15,16,6,4,14,12,13,5,8,9,7,11,2,3,1/E:(2,3)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3;s7;s7;s6;s1s2s3;s8;s9;s12s13;s8;s9;s4;s4;s5;s5;s6;s6;s2;s3;s10;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20839.inp" -scrdir="/scratch/" chk=000295016-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000070 0.109163 0.028882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.9662371921 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:10,15,16,6,4,14,12,13,5,8,9,7,11,2,3,1/E:(2,3)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3;s7;s7;s6;s1s2s3;s8;s9;s12s13;s8;s9;s4;s4;s5;s5;s6;s6;s2;s3;s10;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342584 0.000000 2.363896 2.346359 0.000000 3.818687 2.529228 4.611628 0.000000 2.858269 1.471585 3.729461 1.546394 0.000000 4.978213 3.141891 5.128070 1.545670 2.595304 0.000000 2.948560 3.718026 1.434989 5.884911 5.013215 6.491032 0.000000 4.060184 4.703318 2.451235 6.633285 6.016380 7.084026 1.428531 0.000000 3.216895 4.454865 2.490335 6.682918 5.601110 7.464093 1.426352 2.487262 0.000000 6.152849 4.567045 6.370476 2.571747 3.966481 1.544266 7.655792 8.068509 8.712073 0.000000 1.266443 1.398829 1.411626 3.505312 2.501138 4.335396 2.527927 3.625839 3.189223 5.621442 0.000000 5.075936 6.031387 3.743337 7.959455 7.309301 8.475853 2.447419 1.413831 2.850196 9.430584 4.855316 0.000000 4.429964 5.839573 3.764479 7.992873 6.972267 8.786125 2.437548 2.832031 1.417607 9.971241 4.537170 2.439650 0.000000 5.230331 6.512993 4.259484 8.562016 7.725007 9.239644 2.825312 2.456038 2.467813 10.300154 5.228117 1.411780 1.410331 0.000000 4.621078 4.722943 2.873083 6.315255 6.009827 6.502106 2.562389 1.519564 3.878957 7.296503 3.968574 2.546491 4.351510 3.848032 0.000000 3.022928 4.243840 2.969365 6.480373 5.172297 7.374355 2.572846 3.884990 1.514187 8.739720 3.154933 4.363423 2.538876 3.846106 5.134220 0.000000 3.536292 2.769375 4.407931 1.107720 2.172674 2.186405 5.537872 6.132983 6.408169 2.817443 3.365224 7.408972 7.624210 8.070797 5.755788 6.405222 0.000000 4.453489 3.452973 5.584437 1.109680 2.164437 2.177328 6.813454 7.615725 7.496563 2.789767 4.367310 8.904447 8.796451 9.433091 7.357244 7.162660 1.778934 0.000000 3.703531 2.110975 4.390987 2.187491 1.108612 2.835398 5.708936 6.791090 6.195904 4.262021 3.276719 8.086043 7.599667 8.442115 6.818124 5.576620 3.093483 2.522006 0.000000 2.362941 2.070121 3.916401 2.184541 1.103907 3.537519 5.001396 6.092414 5.370390 4.752261 2.525129 7.274688 6.684677 7.532377 6.293801 4.814250 2.509311 2.462909 1.789105 0.000000 5.502780 3.474158 5.614998 2.179906 2.814376 1.110220 7.031498 7.741143 7.911673 2.181854 4.815195 9.143624 9.283921 9.838137 7.242162 7.656425 3.098750 2.534697 2.600647 3.805805 0.000000 4.820190 2.833120 4.480158 2.183943 2.849030 1.109687 5.835247 6.312815 6.923657 2.176421 3.962664 7.719099 8.214456 8.569076 5.625001 6.991339 2.535635 3.095739 3.188273 3.861816 1.780204 0.000000 3.242560 1.020149 2.503951 2.999391 2.156008 3.107252 3.933479 4.807869 4.782780 4.565739 2.103045 6.175841 6.156682 6.753123 4.672122 4.651341 3.360307 3.979569 2.439342 2.975772 3.290825 2.548235 0.000000 3.223639 2.482153 1.022649 4.643734 3.936193 4.844268 2.094968 2.661575 3.303288 6.045968 2.083961 4.032548 4.473922 4.773178 2.606586 3.848531 4.496986 5.699348 4.518790 4.377841 5.312492 4.027549 2.248721 0.000000 6.032847 4.746241 6.265790 2.838231 4.293388 2.197484 7.434741 7.699146 8.550099 1.106109 5.581580 9.008236 9.724930 9.938132 6.845781 8.734209 2.633040 3.151244 4.828693 4.958730 3.107878 2.539243 4.844749 5.968362 0.000000 7.019287 5.238805 6.947177 3.536673 4.792158 2.205008 8.249326 8.580637 9.372406 1.105519 6.352753 9.955004 10.629048 10.898668 7.687391 9.446982 3.833589 3.807000 4.958327 5.678756 2.529213 2.525480 5.039953 6.480673 1.787625 0.000000 6.593915 5.158400 7.126663 2.833939 4.272081 2.197233 8.411619 8.913273 9.373253 1.106175 6.219857 10.260671 10.648932 11.056478 8.231660 9.279953 3.177716 2.597326 4.464246 4.916117 2.547346 3.103707 5.278009 6.906515 1.784975 1.787293 0.000000 6.002117 6.859752 4.619312 8.652436 8.138221 9.075161 3.440298 2.170741 3.946653 9.912893 5.749227 1.096459 3.434977 2.178911 2.740753 5.459762 8.033507 9.617451 8.949098 8.155393 9.797940 8.269064 6.951812 4.757709 9.410684 10.379963 10.784287 0.000000 5.017841 6.561766 4.651813 8.713793 7.599481 9.590921 3.429249 3.928447 2.167982 10.819404 5.271508 3.433478 1.096436 2.174962 5.447942 2.721285 8.391992 9.446533 8.159886 7.208213 10.034075 9.082562 6.923490 5.414918 10.611017 11.512853 11.441206 4.341520 0.000000 6.233883 7.602250 5.355020 9.621873 8.794601 10.316386 3.920869 3.447419 3.456756 11.348823 6.303715 2.179018 2.177811 1.095570 4.724152 4.715810 9.098212 10.476219 9.515408 8.561569 10.928900 9.643661 7.847761 5.850054 10.950813 11.947975 12.103403 2.512181 2.506837 0.000000 4.124409 4.185859 2.773051 5.444030 5.324157 5.676379 2.837763 2.181491 4.203363 6.373760 3.527528 3.321135 4.859502 4.522246 1.106329 5.300928 4.789915 6.459329 6.218457 5.610552 6.509994 4.870599 4.252987 2.556966 5.852837 6.830086 7.278693 3.577532 5.935951 5.437375 0.000000 5.050045 4.658280 2.963869 6.346188 6.018033 6.305451 2.961844 2.197813 4.295660 7.146595 4.159164 3.250269 4.892111 4.488625 1.110155 5.416211 5.939871 7.436014 6.697424 6.467680 6.940459 5.324795 4.368552 2.345496 6.811381 7.404378 8.142912 3.441633 5.968340 5.374337 1.785075 0.000000 5.573150 5.785822 3.958086 7.218286 7.027680 7.361154 3.470871 2.170174 4.654588 8.011912 5.019751 2.635728 4.850228 4.043123 1.102798 6.020803 6.574049 8.243710 7.868255 7.292917 8.154342 6.474046 5.736708 3.699506 7.460381 8.357504 8.962711 2.367877 5.926042 4.725860 1.787184 1.776388 0.000000 4.033887 5.292977 4.026970 7.512220 6.157489 8.425388 3.464664 4.638933 2.167567 9.810374 4.249671 4.847267 2.639820 4.038745 5.997128 1.103457 7.464245 8.143629 6.477539 5.739923 8.655828 8.059190 5.669097 4.858539 9.824709 10.517650 10.324687 5.920799 2.374365 4.717604 6.266719 6.278667 6.807952 0.000000 2.349910 3.984984 3.169570 5.939106 4.657736 7.012109 3.000193 4.326531 2.165915 8.330600 2.881639 4.889150 3.172015 4.430986 5.473078 1.105046 5.834300 6.505738 5.128037 4.103656 7.328507 6.775829 4.607664 4.146805 8.308673 9.130808 8.769172 5.968707 3.321598 5.293624 5.426314 5.864953 6.373117 1.797926 0.000000 3.157414 3.730164 2.747117 6.105719 4.711899 6.854164 2.796162 4.169063 2.174940 8.296796 2.933100 4.867829 3.359953 4.554919 5.225814 1.106274 6.195946 6.818800 4.949692 4.529066 7.010940 6.447752 3.971345 3.458882 8.411098 8.930806 8.855348 5.942544 3.636925 5.481314 5.384435 5.289950 6.204565 1.792983 1.772820 0.000000 C13H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:10,15,16,6,4,14,12,13,5,8,9,7,11,2,3,1/E:(2,3)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3;s7;s7;s6;s1s2s3;s8;s9;s12s13;s8;s9;s4;s4;s5;s5;s6;s6;s2;s3;s10;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0598896 0.2266540 0.1956370 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8255 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.810186626849 -690.733831315570 0.076355311279 -691.063251807516 -0.329420491946 -691.005487003537 0.057764803979 -691.169257133034 -0.163770129497 -691.219683651250 -0.050426518216 -691.220420734265 -0.000737083015 -691.220563837635 -0.000143103370 -691.220573222692 -0.000009385057 -691.220603535004 -0.000030312312 -691.220602816752 0.000000718253 -691.220604075922 -0.000001259171 -691.220604080066 -0.000000004144 -691.220604114712 -0.000000034645 -691.220604115884 -0.000000001172 -691.220604115990 -0.000000000106 -691.220604115978 0.000000000012 -691.220604116 17 6.876200248550e+02 -3.750190747361e+03 1.300383881198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085813. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 3.07D+02 1.04D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 6.54D+01 1.92D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.88D-01 4.19D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 3.18D-05 5.52D-04. 55 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 6.14D-09 1.08D-05. 4 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 6.71D-13 9.38D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.62D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.353 3.179 162.736 13.344 -1.588 104.900 331.212 8.066 290.943 38.560 -14.152 191.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.800S 2018-04-16T22:06:46.000+02:00 -18.72098 -14.02534 -14.01868 -10.02050 -9.93763 -9.92768 -9.91077 -9.90686 -9.89733 -9.89718 -9.89492 -9.89461 -9.89236 -9.89205 -9.88529 -9.87266 -0.95045 -0.85401 -0.83171 -0.76438 -0.71677 -0.70452 -0.67818 -0.65412 -0.62392 -0.60514 -0.58179 -0.55321 -0.52797 -0.52249 -0.51433 -0.49699 -0.46852 -0.43409 -0.41893 -0.41006 -0.39659 -0.38994 -0.37919 -0.37458 -0.36872 -0.35963 -0.35693 -0.35199 -0.35083 -0.34518 -0.33381 -0.32146 -0.32039 -0.30448 -0.29705 -0.29592 -0.29244 -0.28617 -0.28425 -0.24361 -0.20946 -0.20708 -0.20411 -0.18749 -0.03055 -0.02288 0.01283 0.03252 0.07253 0.08684 0.09583 0.09926 0.10398 0.11309 0.11881 0.12206 0.13011 0.13901 0.14377 0.14772 0.14877 0.15553 0.15788 0.16442 0.16823 0.17050 0.17893 0.17980 0.18329 0.19203 0.19395 0.19930 0.20920 0.21528 0.22206 0.22899 0.23892 0.24510 0.25050 0.25498 0.26811 0.27513 0.27951 0.27997 0.28676 0.29841 0.30817 0.31363 0.32126 0.32335 0.32552 0.34535 0.34965 0.35965 0.36609 0.37843 0.38060 0.38717 0.38984 0.39955 0.40786 0.40835 0.42018 0.42170 0.43304 0.43345 0.44373 0.45395 0.45755 0.46812 0.48083 0.48779 0.49661 0.51868 0.53681 0.54014 0.56317 0.58039 0.61107 0.63770 0.64091 0.64398 0.67737 0.68916 0.70487 0.70569 0.74195 0.78223 0.79727 0.81990 0.83529 0.84344 0.87402 0.87738 0.88655 0.91748 0.94490 0.94849 0.95809 0.96612 0.97031 1.00751 1.01230 1.02232 1.05307 1.06030 1.07753 1.08785 1.09222 1.09487 1.11246 1.11680 1.13877 1.15648 1.17269 1.18964 1.19474 1.21033 1.22861 1.25410 1.26515 1.29608 1.34316 1.37725 1.44704 1.46186 1.49504 1.71832 22.31299 22.41664 22.49196 22.56335 22.58711 22.60394 22.62813 22.64121 22.65545 22.66013 22.69356 22.70316 22.80416 31.48545 31.52214 41.57365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.281735 -0.410926 -0.515516 -0.322922 -0.384764 -0.353301 0.171576 0.333981 0.368843 -0.685638 0.257409 -0.422028 -0.413977 -0.236983 -0.844373 -0.827699 0.213131 0.193003 0.204174 0.261970 0.191260 0.189746 0.285574 0.287532 0.213707 0.214926 0.210950 0.229358 0.230181 0.223387 0.245477 0.216456 0.237793 0.214622 0.287251 0.217555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.281735 -0.125352 -0.227983 0.083212 0.081380 0.027705 0.171576 0.333981 0.368843 -0.046054 0.257409 -0.192671 -0.183796 -0.013596 -0.144648 -0.108272 0.00000 -8.44642357e-01 8.10270064e-01 -1.26070100e+00 2.15352634e+02 3.17934577e+00 1.62735815e+02 1.33441892e+01 -1.58822537e+00 1.04899965e+02 -5.6766 -3.0132 -0.0006 0.0006 0.0008 2.7828 11.0803 36.3753 52.0202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4722 36.0757 51.9415 59.8254 75.3822 93.5229 121.6663 154.5293 175.7238 187.8276 213.2917 221.0351 231.6138 244.0275 278.1008 299.3998 312.8043 324.2893 355.1361 401.4704 464.6708 498.4656 512.0852 515.0647 527.3040 539.1857 558.1718 670.1483 689.3053 717.0061 733.3871 753.2230 775.4053 825.1099 828.4313 857.0630 896.9291 909.1302 930.8172 970.1732 974.4185 985.5072 995.2739 1037.7312 1043.8551 1050.6502 1052.9030 1094.9929 1115.1427 1126.0385 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